MMsINC Database Search


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MMsINC code: MMs00483271

Type: Neutral
Formula: C₄H₈N₂O₃

SMILES:

OC(=O)CC(N)C(=O)N

InChI:

InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5466 kcal/mol

Physical Properties
Molecular Weight: 132.119 g/mol	logS: 0.56178	SlogP: -1.7263	Reactive groups: 0

Topological Properties
Globularity: 0.134185	Sterimol/B1: 2.51366	Sterimol/B2: 2.52179	Sterimol/B3: 3.36249
Sterimol/B4: 4.28666	Sterimol/L: 9.86523

Surface and Volume Properties
Accessible surface: 290.626	Positive charged surface: 186.617	Negative charged surface: 104.009	Volume: 113.125
Hydrophobic surface: 47.8973	Hydrophilic surface: 242.7287

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.